GENERAL INFO

Title: 000288474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1125.09115947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2878 -0.8345 -1.5887 1.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0909 -101.2084 -109.1682 -0.3884 0.3346 3.7543

JOB |

Energies

Energy Value Units
SCF Done: -1125.09117193 Eh
Zero-point correction 0.204523 Eh
Thermal correction to Energy 0.219054 Eh
Thermal correction to Enthalpy 0.219998 Eh
Thermal correction to Gibbs Free Energy 0.161688 Eh
Sum of electronic and zero-point Energies -1124.886649 Eh
Sum of electronic and thermal Energies -1124.872118 Eh
Sum of electronic and thermal Enthalpies -1124.871174 Eh
Sum of electronic and thermal Free Energies -1124.929484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4635 -1.4621 -0.9753 1.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7894 -99.9046 -110.5178 0.1970 0.1837 -1.3653

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